2-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase ID: 776411
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H24N6O/c19-5-6-24-13-17(20-21-24)18(25)23-9-7-22(8-10-23)16-11-14-3-1-2-4-15(14)12-16/h1-4,13,16H,5-12,19H2
• InChIKey: KBCPRTGXUJDBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}ethanamine
• Synonyms: 2-(4-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9052608
• LogD (pH = 7.4): -1.5473249
• Log P: 0.86699843
• Molar Refractivity: 108.1655 cm^3
• Polarizability: 36.635487 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.51
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 4